(1S,3S,5R,6R,8R,11S,12S,15R,16R)-15-[(2S,3R,4E)-3-hydroxy-6-methylhepta-4,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-5,6-diol
PubChem CID: 162888288
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,5R,6R,8R,11S,12S,15R,16R)-15-[(2S,3R,4E)-3-hydroxy-6-methylhepta-4,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-5,6-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Is Pains | False |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIAXSTBVQKAQTH-QIRBZJIYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1S,3S,5R,6R,8R,11S,12S,15R,16R)-15-[(2S,3R,4E)-3-hydroxy-6-methylhepta-4,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-5,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.170408200000001 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)8-9-21(31)19(3)20-12-13-28(7)24-11-10-23-26(4,5)25(33)22(32)16-30(23)17-29(24,30)15-14-27(20,28)6/h8-9,19-25,31-33H,1,10-17H2,2-7H3/b9-8+/t19-,20+,21+,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H](/C=C/C(=C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Taliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients